A computational method for finding transition states in chemical reactions, greatly reducing computational costs with high reliability, has been devised. Compared to the most widely used existing ...

Understanding the transition states of protein conformational changes, which typically encompass a collection of conformations located at the saddle points of free energy barriers that separate ...

Zeolites are essential catalysts for organic transformations owing to their confined nanoporous environments. However, experimental mechanistic studies are costly, and traditional simulations lack ...